Molecule

ID:114344

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-7-4-5(9-8(13)10-7)6-2-1-3-12-6/h1-4H,(H2,9,10,11,13)
InChIKey
JBTDYJPIFGGRNA-UHFFFAOYSA-N
Canonic Smiles
O=c1cc([nH]c(=S)[nH]1)c1ccco1
Isomeric Smiles
[nH]1c(=S)[nH]c(cc1=O)c1occc1
Calculated Properties
JChem
Acid pKa
8.035779
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.39148116
LogD (pH = 7.4)
0.30350003
Log P
0.39272976
Molar Refractivity
52.0342
Polarizability
19.461725
Polar Surface Area
54.27
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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